Details of the Drug

General Information of Drug (ID: DMNCVIP)

Drug Name

4-MA

Synonyms

4-Methylbenzoic acid; P-TOLUIC ACID; 99-94-5; 4-Toluic acid; Crithminic acid; p-Methylbenzoic acid; p-Toluylic acid; Benzoic acid, 4-methyl-; p-Carboxytoluene; para-Toluic acid; 4-Methyl-Benzoic Acid; Toluate; Toluenecarboxylic acid; p-Toluate; UNII-A26GBX5SSV; para toluic acid; NSC 2215; p-Toluic acid, 98%; EINECS 202-803-3; A26GBX5SSV; BRN 0507600; AI3-15627; CHEBI:36635; 2420-97-5 (cadmium salt); LPNBBFKOUUSUDB-UHFFFAOYSA-N; p-toluicacid; 4MA; Crithmic acid; rho-toluic acid; 4-Carboxytoluene; 4-MethylbenzoicAcid; 4-methylbenzic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

388.6

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C24H40N2O2
IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
Canonical SMILES: CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)N4C)C)C
InChI: InChI=1S/C24H40N2O2/c1-6-26(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)25(20)5)18(16)12-14-23(17,19)3/h16-20H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,23-,24+/m0/s1
InChIKey: GNWBLLYJQXKPIP-ZOGIJGBBSA-N

Cross-matching ID

PubChem CID: 6917653
CAS Number: 73671-86-0
TTD ID: D05ZPJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hydroxysteroid dehydrogenase 3-beta (HSD3B)	TTZT9R2	3BHS1_HUMAN ; 3BHS2_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SRD5A1)	OTQRET2B	S5A1_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Activity and inhibition of 3-beta-hydroxysteroid dehydrogenase/delta-5-4-isomerase in human skin. Skin Pharmacol. 1997;10(3):160-8.
2	Inhibition of the activity of 'basic' 5 alpha-reductase (type 1) detected in DU 145 cells and expressed in insect cells. J Steroid Biochem Mol Biol. 1994 Mar;48(4):347-52.